CID 6448918

(e)-1,3-diethyl-8-(3-trifluoromethoxystyryl)xanthine

Structural Information

Molecular Formula
C18H17F3N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC=C3)OC(F)(F)F
InChI
InChI=1S/C18H17F3N4O3/c1-3-24-15-14(16(26)25(4-2)17(24)27)22-13(23-15)9-8-11-6-5-7-12(10-11)28-18(19,20)21/h5-10H,3-4H2,1-2H3,(H,22,23)/b9-8+
InChIKey
SCSLCBFZOMJBBJ-CMDGGOBGSA-N
Compound name
1,3-diethyl-8-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

394.12527 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13255 192.5
[M+Na]+ 417.11449 205.5
[M-H]- 393.11799 191.5
[M+NH4]+ 412.15909 201.3
[M+K]+ 433.08843 197.4
[M+H-H2O]+ 377.12253 180.5
[M+HCOO]- 439.12347 206.5
[M+CH3COO]- 453.13912 218.0
[M+Na-2H]- 415.09994 193.7
[M]+ 394.12472 194.6
[M]- 394.12582 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe